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[ CAS No. 943845-78-1 ] {[proInfo.proName]}

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Chemical Structure| 943845-78-1
Chemical Structure| 943845-78-1
Structure of 943845-78-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 943845-78-1 ]

CAS No. :943845-78-1 MDL No. :MFCD23135684
Formula : C8H10ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :QZEFLVVRBNSBHG-UHFFFAOYSA-N
M.W : 183.64 Pubchem ID :70701051
Synonyms :

Calculated chemistry of [ 943845-78-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.73
TPSA : 54.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.08 mg/ml ; 0.00589 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 2.03 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.213 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 943845-78-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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